[Wien] Energie in SCF not converged (MBJ)

[gorge mouh]

Dear Prof Blaha,


- I am running wien version 12 on a machine of type dell optiplex GX520 with
operating system Ubuntu .

- The purpose of my calculations is to get quantity Mtot.

- I am running this case (GdCo2.struct)
GdCo2

F   LATTICE,NONEQUIV.ATOMS:  2227_Fd-3m

MODE OF CALC=RELA unit=ang

 13.376999 13.376999 13.376999 90.000000 90.000000
90.000000
ATOM  -1: X=0.50000000 Y=0.00000000 Z=0.00000000
          MULT= 4          ISPLIT= 4
      -1: X=0.00000000 Y=0.75000000 Z=0.25000000
      -1: X=0.75000000 Y=0.25000000 Z=0.00000000
      -1: X=0.25000000 Y=0.50000000 Z=0.25000000
Co1        NPT=  781  R0=0.00005000 RMT=    2.2800   Z:
27.0
LOCAL ROT MATRIX:    0.4082483-0.7071068 0.5773503
                     0.4082483 0.7071068 0.5773503
                    -0.8164966 0.0000000 0.5773503
ATOM   2: X=0.12500000 Y=0.12500000 Z=0.12500000
          MULT= 2          ISPLIT= 2
       2: X=0.87500000 Y=0.87500000 Z=0.87500000
Gd1        NPT=  781  R0=0.00001000 RMT=    2.5000   Z:
64.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
  48      NUMBER OF SYMMETRY OPERATIONS...
...
 using this input (with W2WEB UI)
case.in1:
WFFIL  EF=.7248814977   (WFFIL, WFPRI, ENFIL, SUPWF)
  8.50       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
  0.30    4  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/
LAPW)
 1    0.30      0.000 CONT 1
 1   -4.57      0.001 STOP 1
 2    0.30      0.005 CONT 1
 0    0.30      0.000 CONT 1
  0.30    6  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/
LAPW)
 0    0.30      0.000 CONT 1
 0   -3.18      0.001 STOP 1
 1   -1.48      0.002 CONT 1
 1    0.30      0.000 CONT 1
 3    0.30      0.005 CONT 1
 2    0.30      0.005 CONT 1
K-VECTORS FROM UNIT:4   -9.0       2.5   197   emin/emax/nband


with 1000 k point in IBZ , using mbj potential.

- The program stops after 40 itiration with  ENERGIE IN SCF NOT CONVERGED,


- I have already tried increase the nbre of iterations and they did
  not make any difference.( using  PRATT didn't work ... )

please help.
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